2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid

C13H17F3N2O2S — CID 166289547

IUPAC2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
SMILESCC1(C)CN(Cc2cnc(C(F)(F)F)s2)CC1CC(=O)O
InChIInChI=1S/C13H17F3N2O2S/c1-12(2)7-18(5-8(12)3-10(19)20)6-9-4-17-11(21-9)13(14,15)16/h4,8H,3,5-7H2,1-2H3,(H,19,20)
InChIKeyMXUDABFZFJRHNH-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.09
Rot. Bonds4

About 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid

2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 166289547) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
PubChem CID166289547
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
SMILESCC1(C)CN(Cc2cnc(C(F)(F)F)s2)CC1CC(=O)O
InChIInChI=1S/C13H17F3N2O2S/c1-12(2)7-18(5-8(12)3-10(19)20)6-9-4-17-11(21-9)13(14,15)16/h4,8H,3,5-7H2,1-2H3,(H,19,20)
InChIKeyMXUDABFZFJRHNH-UHFFFAOYSA-N
XLogP3.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710011
1-(1,3-Thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 112641416
(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954201
(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045672
1-[(2-Ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 154868887
(1S,5R)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918104
2-[1-[(2-Cyclopropyl-1,3-thiazol-5-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166278091
7-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 166288152
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167825072
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 167825073
3,3-Dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 55157306
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55165704

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid (CID 166289547) is 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid is CC1(C)CN(Cc2cnc(C(F)(F)F)s2)CC1CC(=O)O.
What is the InChIKey of 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is MXUDABFZFJRHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(2)7-18(5-8(12)3-10(19)20)6-9-4-17-11(21-9)13(14,15)16/h4,8H,3,5-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?
2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 322.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166289547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).